GENERAL INFO

Title: 000093509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3828.52795175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6363 -0.7876 0.8747 1.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1155 -170.3405 -165.9892 -8.5913 -6.2420 0.5588

JOB |

Energies

Energy Value Units
SCF Done: -3828.52792315 Eh
Zero-point correction 0.117271 Eh
Thermal correction to Energy 0.138013 Eh
Thermal correction to Enthalpy 0.138958 Eh
Thermal correction to Gibbs Free Energy 0.063041 Eh
Sum of electronic and zero-point Energies -3828.410652 Eh
Sum of electronic and thermal Energies -3828.389910 Eh
Sum of electronic and thermal Enthalpies -3828.388966 Eh
Sum of electronic and thermal Free Energies -3828.464882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6393 -0.9386 -0.7079 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0398 -169.6409 -165.3679 7.0222 -7.9497 0.0747

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